Start reading THETA_PDB
End reading THETA_PDB
====================MD calculation start====================
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-Momenta zeroed out, time 52499.90
-Momenta zeroed out, time 52599.90
-Momenta zeroed out, time 52699.90
-Momenta zeroed out, time 52799.90
-Momenta zeroed out, time 52899.90
-Velocities reset to random values, time 52999.90
-Momenta zeroed out, time 52999.90
-Momenta zeroed out, time 53099.90
-Momenta zeroed out, time 53199.90
-Momenta zeroed out, time 53299.90
-Momenta zeroed out, time 53399.90
-Momenta zeroed out, time 53499.90
-Momenta zeroed out, time 53599.90
-Momenta zeroed out, time 53699.90
-Momenta zeroed out, time 53799.90
-Momenta zeroed out, time 53899.90
-Velocities reset to random values, time 53999.90
-Momenta zeroed out, time 53999.90
-Momenta zeroed out, time 54099.90
-Momenta zeroed out, time 54199.90
-Momenta zeroed out, time 54299.90
-Momenta zeroed out, time 54399.90
-Momenta zeroed out, time 54499.90
-Momenta zeroed out, time 54599.90
-Momenta zeroed out, time 54699.90
-Momenta zeroed out, time 54799.90
-Momenta zeroed out, time 54899.90
-Velocities reset to random values, time 54999.90
-Momenta zeroed out, time 54999.90
-Momenta zeroed out, time 55099.90
-Momenta zeroed out, time 55199.90
-Momenta zeroed out, time 55299.90
-Momenta zeroed out, time 55399.90
-Momenta zeroed out, time 55499.90
-Momenta zeroed out, time 55599.90
-Momenta zeroed out, time 55699.90
-Momenta zeroed out, time 55799.90
-Momenta zeroed out, time 55899.90
-Velocities reset to random values, time 55999.90
-Momenta zeroed out, time 55999.90
-Momenta zeroed out, time 56099.90
-Momenta zeroed out, time 56199.90
-Momenta zeroed out, time 56299.90
-Momenta zeroed out, time 56399.90
-Momenta zeroed out, time 56499.90
-Momenta zeroed out, time 56599.90
-Momenta zeroed out, time 56699.90
-Momenta zeroed out, time 56799.90
-Momenta zeroed out, time 56899.90
-Velocities reset to random values, time 56999.90
-Momenta zeroed out, time 56999.90
-Momenta zeroed out, time 57099.90
-Momenta zeroed out, time 57199.90
-Momenta zeroed out, time 57299.90
-Momenta zeroed out, time 57399.90
-Momenta zeroed out, time 57499.90
-Momenta zeroed out, time 57599.90
-Momenta zeroed out, time 57699.90
-Momenta zeroed out, time 57799.90
-Momenta zeroed out, time 57899.90
-Velocities reset to random values, time 57999.90
-Momenta zeroed out, time 57999.90
-Momenta zeroed out, time 58099.90
-Momenta zeroed out, time 58199.90
-Momenta zeroed out, time 58299.90
-Momenta zeroed out, time 58399.90
-Momenta zeroed out, time 58499.90
-Momenta zeroed out, time 58599.90
-Momenta zeroed out, time 58699.90
-Momenta zeroed out, time 58799.90
-Momenta zeroed out, time 58899.90
-Velocities reset to random values, time 58999.90
-Momenta zeroed out, time 58999.90
-Momenta zeroed out, time 59099.90
-Momenta zeroed out, time 59199.90
-Momenta zeroed out, time 59299.90
-Momenta zeroed out, time 59399.90
-Momenta zeroed out, time 59499.90
-Momenta zeroed out, time 59599.90
-Momenta zeroed out, time 59699.90
-Momenta zeroed out, time 59799.90
-Momenta zeroed out, time 59899.90
-Velocities reset to random values, time 59999.90
-Momenta zeroed out, time 59999.90
-Momenta zeroed out, time 60099.90
-Momenta zeroed out, time 60199.90
-Momenta zeroed out, time 60299.90
-Momenta zeroed out, time 60399.90
-Momenta zeroed out, time 60499.90
-Momenta zeroed out, time 60599.90
-Momenta zeroed out, time 60699.90
-Momenta zeroed out, time 60799.90
-Momenta zeroed out, time 60899.90
-Velocities reset to random values, time 60999.90
-Momenta zeroed out, time 60999.90
-Momenta zeroed out, time 61099.90
-Momenta zeroed out, time 61199.90
-Momenta zeroed out, time 61299.90
-Momenta zeroed out, time 61399.90
-Momenta zeroed out, time 61499.90
-Momenta zeroed out, time 61599.90
-Momenta zeroed out, time 61699.90
-Momenta zeroed out, time 61799.90
-Momenta zeroed out, time 61899.90
-Velocities reset to random values, time 61999.90
-Momenta zeroed out, time 61999.90
-Momenta zeroed out, time 62099.90
-Momenta zeroed out, time 62199.90
-Momenta zeroed out, time 62299.90
-Momenta zeroed out, time 62399.90
-Momenta zeroed out, time 62499.90
-Momenta zeroed out, time 62599.90
-Momenta zeroed out, time 62699.90
-Momenta zeroed out, time 62799.90
-Momenta zeroed out, time 62899.90
-Velocities reset to random values, time 62999.90
-Momenta zeroed out, time 62999.90
-Momenta zeroed out, time 63099.90
-Momenta zeroed out, time 63199.90
-Momenta zeroed out, time 63299.90
-Momenta zeroed out, time 63399.90
-Momenta zeroed out, time 63499.90
-Momenta zeroed out, time 63599.90
-Momenta zeroed out, time 63699.90
-Momenta zeroed out, time 63799.90
-Momenta zeroed out, time 63899.90
-Velocities reset to random values, time 63999.90
-Momenta zeroed out, time 63999.90
-Momenta zeroed out, time 64099.90
-Momenta zeroed out, time 64199.90
-Momenta zeroed out, time 64299.90
-Momenta zeroed out, time 64399.90
-Momenta zeroed out, time 64499.90
-Momenta zeroed out, time 64599.90
-Momenta zeroed out, time 64699.90
-Momenta zeroed out, time 64799.90
-Momenta zeroed out, time 64899.90
-Velocities reset to random values, time 64999.90
-Momenta zeroed out, time 64999.90
-Momenta zeroed out, time 65099.90
-Momenta zeroed out, time 65199.90
-Momenta zeroed out, time 65299.90
-Momenta zeroed out, time 65399.90
-Momenta zeroed out, time 65499.90
-Momenta zeroed out, time 65599.90
-Momenta zeroed out, time 65699.90
-Momenta zeroed out, time 65799.90
-Momenta zeroed out, time 65899.90
-Velocities reset to random values, time 65999.90
-Momenta zeroed out, time 65999.90
-Momenta zeroed out, time 66099.90
-Momenta zeroed out, time 66199.90
-Momenta zeroed out, time 66299.90
-Momenta zeroed out, time 66399.90
-Momenta zeroed out, time 66499.90
-Momenta zeroed out, time 66599.90
-Momenta zeroed out, time 66699.90
-Momenta zeroed out, time 66799.90
-Momenta zeroed out, time 66899.90
-Velocities reset to random values, time 66999.90
-Momenta zeroed out, time 66999.90
-Momenta zeroed out, time 67099.90
-Momenta zeroed out, time 67199.90
-Momenta zeroed out, time 67299.90
-Momenta zeroed out, time 67399.90
-Momenta zeroed out, time 67499.90
-Momenta zeroed out, time 67599.90
-Momenta zeroed out, time 67699.90
-Momenta zeroed out, time 67799.90
-Momenta zeroed out, time 67899.90
-Velocities reset to random values, time 67999.90
-Momenta zeroed out, time 67999.90
-Momenta zeroed out, time 68099.90
-Momenta zeroed out, time 68199.90
-Momenta zeroed out, time 68299.90
-Momenta zeroed out, time 68399.90
-Momenta zeroed out, time 68499.90
-Momenta zeroed out, time 68599.90
-Momenta zeroed out, time 68699.90
-Momenta zeroed out, time 68799.90
-Momenta zeroed out, time 68899.90
-Velocities reset to random values, time 68999.90
-Momenta zeroed out, time 68999.90
-Momenta zeroed out, time 69099.90
-Momenta zeroed out, time 69199.90
-Momenta zeroed out, time 69299.90
-Momenta zeroed out, time 69399.90
-Momenta zeroed out, time 69499.90
-Momenta zeroed out, time 69599.90
-Momenta zeroed out, time 69699.90
-Momenta zeroed out, time 69799.90
-Momenta zeroed out, time 69899.90
-Velocities reset to random values, time 69999.90
-Momenta zeroed out, time 69999.90
-Momenta zeroed out, time 70099.90
-Momenta zeroed out, time 70199.90
-Momenta zeroed out, time 70299.90
-Momenta zeroed out, time 70399.90
-Momenta zeroed out, time 70499.90
-Momenta zeroed out, time 70599.90
-Momenta zeroed out, time 70699.90
-Momenta zeroed out, time 70799.90
-Momenta zeroed out, time 70899.90
-Velocities reset to random values, time 70999.90
-Momenta zeroed out, time 70999.90
-Momenta zeroed out, time 71099.90
-Momenta zeroed out, time 71199.90
-Momenta zeroed out, time 71299.90
-Momenta zeroed out, time 71399.90
-Momenta zeroed out, time 71499.90
-Momenta zeroed out, time 71599.90
-Momenta zeroed out, time 71699.90
-Momenta zeroed out, time 71799.90
-Momenta zeroed out, time 71899.90
-Velocities reset to random values, time 71999.90
-Momenta zeroed out, time 71999.90
-Momenta zeroed out, time 72099.90
-Momenta zeroed out, time 72199.90
-Momenta zeroed out, time 72299.90
-Momenta zeroed out, time 72399.90
-Momenta zeroed out, time 72499.90
-Momenta zeroed out, time 72599.90
-Momenta zeroed out, time 72699.90
-Momenta zeroed out, time 72799.90
-Momenta zeroed out, time 72899.90
-Velocities reset to random values, time 72999.90
-Momenta zeroed out, time 72999.90
-Momenta zeroed out, time 73099.90
-Momenta zeroed out, time 73199.90
-Momenta zeroed out, time 73299.90
-Momenta zeroed out, time 73399.90
-Momenta zeroed out, time 73499.90
-Momenta zeroed out, time 73599.90
-Momenta zeroed out, time 73699.90
-Momenta zeroed out, time 73799.90
-Momenta zeroed out, time 73899.90
-Velocities reset to random values, time 73999.90
-Momenta zeroed out, time 73999.90
-Momenta zeroed out, time 74099.90
-Momenta zeroed out, time 74199.90
-Momenta zeroed out, time 74299.90
-Momenta zeroed out, time 74399.90
-Momenta zeroed out, time 74499.90
-Momenta zeroed out, time 74599.90
-Momenta zeroed out, time 74699.90
-Momenta zeroed out, time 74799.90
-Momenta zeroed out, time 74899.90
-Velocities reset to random values, time 74999.90
-Momenta zeroed out, time 74999.90
-Momenta zeroed out, time 75099.90
-Momenta zeroed out, time 75199.90
-Momenta zeroed out, time 75299.90
-Momenta zeroed out, time 75399.90
-Momenta zeroed out, time 75499.90
-Momenta zeroed out, time 75599.90
-Momenta zeroed out, time 75699.90
-Momenta zeroed out, time 75799.90
-Momenta zeroed out, time 75899.90
-Velocities reset to random values, time 75999.90
-Momenta zeroed out, time 75999.90
-Momenta zeroed out, time 76099.90
-Momenta zeroed out, time 76199.90
-Momenta zeroed out, time 76299.90
-Momenta zeroed out, time 76399.90
-Momenta zeroed out, time 76499.90
-Momenta zeroed out, time 76599.90
-Momenta zeroed out, time 76699.90
-Momenta zeroed out, time 76799.90
-Momenta zeroed out, time 76899.90
-Velocities reset to random values, time 76999.90
-Momenta zeroed out, time 76999.90
-Momenta zeroed out, time 77099.90
-Momenta zeroed out, time 77199.90
-Momenta zeroed out, time 77299.90
-Momenta zeroed out, time 77399.90
-Momenta zeroed out, time 77499.90
-Momenta zeroed out, time 77599.90
-Momenta zeroed out, time 77699.90
-Momenta zeroed out, time 77799.90
-Momenta zeroed out, time 77899.90
-Velocities reset to random values, time 77999.90
-Momenta zeroed out, time 77999.90
-Momenta zeroed out, time 78099.90
-Momenta zeroed out, time 78199.90
-Momenta zeroed out, time 78299.90
-Momenta zeroed out, time 78399.90
-Momenta zeroed out, time 78499.90
-Momenta zeroed out, time 78599.90
-Momenta zeroed out, time 78699.90
-Momenta zeroed out, time 78799.90
-Momenta zeroed out, time 78899.90
-Velocities reset to random values, time 78999.90
-Momenta zeroed out, time 78999.90
-Momenta zeroed out, time 79099.90
-Momenta zeroed out, time 79199.90
-Momenta zeroed out, time 79299.90
-Momenta zeroed out, time 79399.90
-Momenta zeroed out, time 79499.90
-Momenta zeroed out, time 79599.90
-Momenta zeroed out, time 79699.90
-Momenta zeroed out, time 79799.90
-Momenta zeroed out, time 79899.90
-Velocities reset to random values, time 79999.90
-Momenta zeroed out, time 79999.90
-Momenta zeroed out, time 80099.90
-Momenta zeroed out, time 80199.90
-Momenta zeroed out, time 80299.90
-Momenta zeroed out, time 80399.90
-Momenta zeroed out, time 80499.90
-Momenta zeroed out, time 80599.90
-Momenta zeroed out, time 80699.90
-Momenta zeroed out, time 80799.90
-Momenta zeroed out, time 80899.90
-Velocities reset to random values, time 80999.90
-Momenta zeroed out, time 80999.90
-Momenta zeroed out, time 81099.90
-Momenta zeroed out, time 81199.90
-Momenta zeroed out, time 81299.90
-Momenta zeroed out, time 81399.90
-Momenta zeroed out, time 81499.90
-Momenta zeroed out, time 81599.90
-Momenta zeroed out, time 81699.90
-Momenta zeroed out, time 81799.90
-Momenta zeroed out, time 81899.90
-Velocities reset to random values, time 81999.90
-Momenta zeroed out, time 81999.90
-Momenta zeroed out, time 82099.90
-Momenta zeroed out, time 82199.90
-Momenta zeroed out, time 82299.90
-Momenta zeroed out, time 82399.90
-Momenta zeroed out, time 82499.90
-Momenta zeroed out, time 82599.90
-Momenta zeroed out, time 82699.90
-Momenta zeroed out, time 82799.90
-Momenta zeroed out, time 82899.90
-Velocities reset to random values, time 82999.90
-Momenta zeroed out, time 82999.90
-Momenta zeroed out, time 83099.90
-Momenta zeroed out, time 83199.90
-Momenta zeroed out, time 83299.90
-Momenta zeroed out, time 83399.90
-Momenta zeroed out, time 83499.90
-Momenta zeroed out, time 83599.90
-Momenta zeroed out, time 83699.90
-Momenta zeroed out, time 83799.90
-Momenta zeroed out, time 83899.90
-Velocities reset to random values, time 83999.90
-Momenta zeroed out, time 83999.90
-Momenta zeroed out, time 84099.90
-Momenta zeroed out, time 84199.90
-Momenta zeroed out, time 84299.90
-Momenta zeroed out, time 84399.90
-Momenta zeroed out, time 84499.90
-Momenta zeroed out, time 84599.90
-Momenta zeroed out, time 84699.90
-Momenta zeroed out, time 84799.90
-Momenta zeroed out, time 84899.90
-Velocities reset to random values, time 84999.90
-Momenta zeroed out, time 84999.90
-Momenta zeroed out, time 85099.90
-Momenta zeroed out, time 85199.90
-Momenta zeroed out, time 85299.90
-Momenta zeroed out, time 85399.90
-Momenta zeroed out, time 85499.90
-Momenta zeroed out, time 85599.90
-Momenta zeroed out, time 85699.90
-Momenta zeroed out, time 85799.90
-Momenta zeroed out, time 85899.90
-Velocities reset to random values, time 85999.90
-Momenta zeroed out, time 85999.90
-Momenta zeroed out, time 86099.90
-Momenta zeroed out, time 86199.90
-Momenta zeroed out, time 86299.90
-Momenta zeroed out, time 86399.90
-Momenta zeroed out, time 86499.90
-Momenta zeroed out, time 86599.90
-Momenta zeroed out, time 86699.90
-Momenta zeroed out, time 86799.90
-Momenta zeroed out, time 86899.90
-Velocities reset to random values, time 86999.90
-Momenta zeroed out, time 86999.90
-Momenta zeroed out, time 87099.90
-Momenta zeroed out, time 87199.90
-Momenta zeroed out, time 87299.90
-Momenta zeroed out, time 87399.90
-Momenta zeroed out, time 87499.90
-Momenta zeroed out, time 87599.90
-Momenta zeroed out, time 87699.90
-Momenta zeroed out, time 87799.90
-Momenta zeroed out, time 87899.90
-Velocities reset to random values, time 87999.90
-Momenta zeroed out, time 87999.90
-Momenta zeroed out, time 88099.90
-Momenta zeroed out, time 88199.90
-Momenta zeroed out, time 88299.90
-Momenta zeroed out, time 88399.90
-Momenta zeroed out, time 88499.90
-Momenta zeroed out, time 88599.90
-Momenta zeroed out, time 88699.90
-Momenta zeroed out, time 88799.90
-Momenta zeroed out, time 88899.90
-Velocities reset to random values, time 88999.90
-Momenta zeroed out, time 88999.90
-Momenta zeroed out, time 89099.90
-Momenta zeroed out, time 89199.90
-Momenta zeroed out, time 89299.90
-Momenta zeroed out, time 89399.90
-Momenta zeroed out, time 89499.90
-Momenta zeroed out, time 89599.90
-Momenta zeroed out, time 89699.90
-Momenta zeroed out, time 89799.90
-Momenta zeroed out, time 89899.90
-Velocities reset to random values, time 89999.90
-Momenta zeroed out, time 89999.90
-Momenta zeroed out, time 90099.90
-Momenta zeroed out, time 90199.90
-Momenta zeroed out, time 90299.90
-Momenta zeroed out, time 90399.90
-Momenta zeroed out, time 90499.90
-Momenta zeroed out, time 90599.90
-Momenta zeroed out, time 90699.90
-Momenta zeroed out, time 90799.90
-Momenta zeroed out, time 90899.90
-Velocities reset to random values, time 90999.90
-Momenta zeroed out, time 90999.90
-Momenta zeroed out, time 91099.90
-Momenta zeroed out, time 91199.90
-Momenta zeroed out, time 91299.90
-Momenta zeroed out, time 91399.90
-Momenta zeroed out, time 91499.90
-Momenta zeroed out, time 91599.90
-Momenta zeroed out, time 91699.90
-Momenta zeroed out, time 91799.90
-Momenta zeroed out, time 91899.90
-Velocities reset to random values, time 91999.90
-Momenta zeroed out, time 91999.90
-Momenta zeroed out, time 92099.90
-Momenta zeroed out, time 92199.90
-Momenta zeroed out, time 92299.90
-Momenta zeroed out, time 92399.90
-Momenta zeroed out, time 92499.90
-Momenta zeroed out, time 92599.90
-Momenta zeroed out, time 92699.90
-Momenta zeroed out, time 92799.90
-Momenta zeroed out, time 92899.90
-Velocities reset to random values, time 92999.90
-Momenta zeroed out, time 92999.90
-Momenta zeroed out, time 93099.90
-Momenta zeroed out, time 93199.90
-Momenta zeroed out, time 93299.90
-Momenta zeroed out, time 93399.90
-Momenta zeroed out, time 93499.90
-Momenta zeroed out, time 93599.90
-Momenta zeroed out, time 93699.90
-Momenta zeroed out, time 93799.90
-Momenta zeroed out, time 93899.90
-Velocities reset to random values, time 93999.90
-Momenta zeroed out, time 93999.90
-Momenta zeroed out, time 94099.90
-Momenta zeroed out, time 94199.90
-Momenta zeroed out, time 94299.90
-Momenta zeroed out, time 94399.90
-Momenta zeroed out, time 94499.90
-Momenta zeroed out, time 94599.90
-Momenta zeroed out, time 94699.90
-Momenta zeroed out, time 94799.90
-Momenta zeroed out, time 94899.90
-Velocities reset to random values, time 94999.90
-Momenta zeroed out, time 94999.90
-Momenta zeroed out, time 95099.90
-Momenta zeroed out, time 95199.90
-Momenta zeroed out, time 95299.90
-Momenta zeroed out, time 95399.90
-Momenta zeroed out, time 95499.90
-Momenta zeroed out, time 95599.90
-Momenta zeroed out, time 95699.90
-Momenta zeroed out, time 95799.90
-Momenta zeroed out, time 95899.90
-Velocities reset to random values, time 95999.90
-Momenta zeroed out, time 95999.90
-Momenta zeroed out, time 96099.90
-Momenta zeroed out, time 96199.90
-Momenta zeroed out, time 96299.90
-Momenta zeroed out, time 96399.90
-Momenta zeroed out, time 96499.90
-Momenta zeroed out, time 96599.90
-Momenta zeroed out, time 96699.90
-Momenta zeroed out, time 96799.90
-Momenta zeroed out, time 96899.90
-Velocities reset to random values, time 96999.90
-Momenta zeroed out, time 96999.90
-Momenta zeroed out, time 97099.90
-Momenta zeroed out, time 97199.90
-Momenta zeroed out, time 97299.90
-Momenta zeroed out, time 97399.90
-Momenta zeroed out, time 97499.90
-Momenta zeroed out, time 97599.90
-Momenta zeroed out, time 97699.90
-Momenta zeroed out, time 97799.90
-Momenta zeroed out, time 97899.90
-Velocities reset to random values, time 97999.90
-Momenta zeroed out, time 97999.90
-Momenta zeroed out, time 98099.90
-Momenta zeroed out, time 98199.90
-Momenta zeroed out, time 98299.90
-Momenta zeroed out, time 98399.90
-Momenta zeroed out, time 98499.90
-Momenta zeroed out, time 98599.90
-Momenta zeroed out, time 98699.90
-Momenta zeroed out, time 98799.90
-Momenta zeroed out, time 98899.90
-Velocities reset to random values, time 98999.90
-Momenta zeroed out, time 98999.90
-Momenta zeroed out, time 99099.90
-Momenta zeroed out, time 99199.90
-Momenta zeroed out, time 99299.90
-Momenta zeroed out, time 99399.90
-Momenta zeroed out, time 99499.90
-Momenta zeroed out, time 99599.90
-Momenta zeroed out, time 99699.90
-Momenta zeroed out, time 99799.90
-Momenta zeroed out, time 99899.90
-Velocities reset to random values, time 99999.90
-Momenta zeroed out, time 99999.90
=================================== Timing ===================================
+ MD calculations setup: 7.81250E-03
+ Energy & g
+
+=================================== Timing ===================================
+
MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.79078E+02
+ Energy & g
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.65191E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.12969E+02
+ MD steps: 4.01066E+02
============================ End of MD calculation ===========================
-0
-Momenta zeroed out, time 99799.90
-Momenta zeroed out, time 99899.90
-Velocities reset to random values, time 99999.90
-Momenta zeroed out, time 99999.90
+ 230756
+ itsplit 2
+ acceleration/energy drift too large 27.4977072988832
+ 1.36546838457155 split increased to 2 itime 230758
+ itsplit 1
+ acceleration/energy drift too large 20.9670146447007
+ 1.19828492589849 split increased to 2 itime 230876
+ itsplit 1
+ acceleration/energy drift too large 27.4818724358927
+ 7.71268807283015 split increased to 4 itime 230876
+ itsplit 1
+ acceleration/energy drift too large 219.704403430905
+ 196.269478505049 split increased to 2 itime 943693
+ itsplit 1
+ acceleration/energy drift too large 40.5667695249424
+ 27.1971132730472 split increased to 4 itime 943693
+ itsplit 2
+ acceleration/energy drift too large 51.2152914615204
+ 168.176213436668 split increased to 8 itime 943693
+ itsplit 3
+ acceleration/energy drift too large 11.2385501576524
+ 32.1329204859029 split increased to 16 itime 943693
+ itsplit 6
+ acceleration/energy drift too large 3.92508751151368
+ 15.6879080766113 split increased to 32 itime 943693
+ itsplit 11
=================================== Timing ===================================
MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.77094E+02
+ Energy & gradient evaluation: 3.65598E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.11125E+02
+ MD steps: 4.01039E+02
============================ End of MD calculation ===========================